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Lecture Notes for Chem 4050/5050 ("Computational Problem Solving in the Chemical Sciences") at WashU

wexlergroup.github.io/comp-prob-solv/
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.github/workflows
.github/workflows
 
 
.vscode
.vscode
 
 
_static
_static
 
 
data
data
 
 
references
references
 
 
.gitignore
.gitignore
 
 
Ar5.png
Ar5.png
 
 
CO.xyz
CO.xyz
 
 
Pt100_CO.log
Pt100_CO.log
 
 
Snake_trs-80.jpg
Snake_trs-80.jpg
 
 
actual-river.jpg
actual-river.jpg
 
 
adsorption_sites.png
adsorption_sites.png
 
 
appendix-a-misc-resources.md
appendix-a-misc-resources.md
 
 
appendix-b-readme-tips.md
appendix-b-readme-tips.md
 
 
appendix-c-plotting-and-viz.md
appendix-c-plotting-and-viz.md
 
 
appendix-d-windows-help.md
appendix-d-windows-help.md
 
 
bead-spring.png
bead-spring.png
 
 
ceo2-vacancy-diffusion.png
ceo2-vacancy-diffusion.png
 
 
ceo2.pptx
ceo2.pptx
 
 
coverage_vs_pressure.png
coverage_vs_pressure.png
 
 
ensemble_plots.py
ensemble_plots.py
 
 
intro.md
intro.md
 
 
lecture-01-introduction.md
lecture-01-introduction.md
 
 
lecture-02-packages.md
lecture-02-packages.md
 
 
lecture-03-control.md
lecture-03-control.md
 
 
lecture-04-optimization.md
lecture-04-optimization.md
 
 
lecture-05-integration.md
lecture-05-integration.md
 
 
lecture-06-linalg.md
lecture-06-linalg.md
 
 
lecture-07-regression.md
lecture-07-regression.md
 
 
lecture-08-calibration.md
lecture-08-calibration.md
 
 
lecture-09-thermo.md
lecture-09-thermo.md
 
 
lecture-10-stat-thermo.md
lecture-10-stat-thermo.md
 
 
lecture-11-ensembles.md
lecture-11-ensembles.md
 
 
lecture-12-monte-carlo.md
lecture-12-monte-carlo.md
 
 
lecture-13-mc-integration.md
lecture-13-mc-integration.md
 
 
lecture-14-metropolis.md
lecture-14-metropolis.md
 
 
lecture-15-nanoparticles.md
lecture-15-nanoparticles.md
 
 
lecture-16-tech-details.md
lecture-16-tech-details.md
 
 
lecture-17-lipids.md
lecture-17-lipids.md
 
 
lecture-18-adsorption.md
lecture-18-adsorption.md
 
 
lecture-19-project-1.md
lecture-19-project-1.md
 
 
lecture-20-molecular-dynamics.md
lecture-20-molecular-dynamics.md
 
 
lecture-21-verlet.md
lecture-21-verlet.md
 
 
lecture-22-thermostatting.md
lecture-22-thermostatting.md
 
 
lecture-23-ase.md
lecture-23-ase.md
 
 
lecture-24-radial-dist.md
lecture-24-radial-dist.md
 
 
lecture-25-project-2.md
lecture-25-project-2.md
 
 
lecture-26-newton-raphson.md
lecture-26-newton-raphson.md
 
 
lecture-27-kinetic-mc.md
lecture-27-kinetic-mc.md
 
 
lecture-28-scikit-learn.md
lecture-28-scikit-learn.md
 
 
lecture-29-nested-sampling.md
lecture-29-nested-sampling.md
 
 
lennard_jones_with_cutoff_and_shift_inset.png
lennard_jones_with_cutoff_and_shift_inset.png
 
 
lj.png
lj.png
 
 
lj.xyz
lj.xyz
 
 
local_minimum.png
local_minimum.png
 
 
logo.png
logo.png
 
 
metropolis_plots.py
metropolis_plots.py
 
 
microcanonical_ensemble.png
microcanonical_ensemble.png
 
 
microstate_macrostate.png
microstate_macrostate.png
 
 
mississippi_river_depth.png
mississippi_river_depth.png
 
 
morse_potential.png
morse_potential.png
 
 
myst.yml
myst.yml
 
 
nanoparticle_plots.py
nanoparticle_plots.py
 
 
output.csv
output.csv
 
 
ovfe-deml.xlsx
ovfe-deml.xlsx
 
 
pbc_2d_example_colored.png
pbc_2d_example_colored.png
 
 
pbc_minimum_image_convention_all_distances.png
pbc_minimum_image_convention_all_distances.png
 
 
project-1.png
project-1.png
 
 
pt_phase_diagram.png
pt_phase_diagram.png
 
 
references.bib
references.bib
 
 
spring_diagram.png
spring_diagram.png
 
 
stat_thermo_plots.py
stat_thermo_plots.py
 
 
tech_plots.py
tech_plots.py
 
 
test.txt
test.txt
 
 
thermo_plots.py
thermo_plots.py
 
 
thermo_system.png
thermo_system.png
 
 
types_of_thermo_systems.png
types_of_thermo_systems.png
 
 
vacancy_diffusion.png
vacancy_diffusion.png
 
 
write_lj_xyz.py
write_lj_xyz.py
 
 
zeroth_law.png
zeroth_law.png
 
 

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Lecture Notes for Chem 4050/5050 ("Computational Problem Solving in the Chemical Sciences") at WashU

wexlergroup.github.io/comp-prob-solv/
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